Imiprothrin_RR_CONF229_gas

Title:	Imiprothrin_RR_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418695
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF229_gas
O	0.277022	0.616499	-0.306140
O	-0.948575	2.433750	-0.719843
O	2.368904	-0.539134	-2.873346
O	3.103587	0.720652	1.445963
N	2.502150	0.365608	-0.760234
N	4.125426	-0.859125	0.113237
C	-2.911285	1.090981	1.333086
C	-3.397633	0.838603	-0.061429
C	-1.960177	0.513956	0.299589
C	-3.311707	0.158271	2.452284
C	-2.776259	2.523357	1.790173
C	-4.328467	-0.250625	-0.406702
C	-0.868188	1.311217	-0.294347
C	-5.337340	-0.197311	-1.280093
C	-6.201544	-1.398977	-1.525578
C	-5.715345	1.010462	-2.083574
C	1.419029	1.288194	-0.814187
C	2.840964	-0.502673	-1.773258
C	3.236869	0.130252	0.409244
C	3.934822	-1.386759	-1.209634
C	4.916400	-1.519772	1.117990
C	4.459661	-2.884670	1.371679
C	4.082181	-4.010552	1.539425
H	-3.490350	1.740909	-0.655334
H	-1.721763	-0.535142	0.434695
H	-3.328107	-0.889047	2.154148
H	-2.613070	0.247136	3.285709
H	-4.306593	0.411323	2.822967
H	-1.991209	2.620609	2.542624
H	-2.548315	3.209178	0.978555
H	-3.712742	2.847176	2.248208
H	-4.166020	-1.194849	0.104648
H	-6.167055	-1.699636	-2.575663
H	-5.898519	-2.254586	-0.923428
H	-7.248822	-1.183831	-1.298706
H	-5.071749	1.870591	-1.916204
H	-5.689614	0.783535	-3.152072
H	-6.739617	1.316888	-1.856981
H	1.267335	1.596328	-1.848470
H	1.655931	2.161039	-0.206269
H	3.602477	-2.429902	-1.199043
H	4.835768	-1.324504	-1.825653
H	4.861629	-0.926456	2.031656
H	5.966906	-1.539286	0.813883
H	3.742607	-5.004847	1.703513

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.339507
O1	C17	1.418966
O2	C13	1.203158
O3	C18	1.197649
O4	C19	1.200468
N5	C17	1.423807
N5	C18	1.376563
N5	C19	1.401029
N6	C20	1.436912
N6	C21	1.439313
N6	C19	1.362358
C7	C9	1.518447
C7	C11	1.509590
C7	C8	1.498299
C7	C10	1.510924
C8	C9	1.517237
C8	H24	1.084194
C8	C12	1.473799
C9	H25	1.084298
C9	C13	1.476762
C10	H26	1.089050
C10	H27	1.091141
C10	H28	1.091439
C11	H30	1.086753
C11	H29	1.091762
C11	H31	1.091630
C12	H32	1.086014
C12	C14	1.335470
C14	C15	1.500371
C14	C16	1.499061
C15	H33	1.092824
C15	H35	1.092955
C15	H34	1.089255
C16	H37	1.092633
C16	H36	1.087221
C16	H38	1.092874
C17	H39	1.089816
C17	H40	1.089745
C18	C20	1.515192
C20	H42	1.093187
C20	H41	1.094857
C21	H44	1.093812
C21	C22	1.461477
C21	H43	1.090784
C22	C23	1.199267
C23	H45	1.063418

Total SCF energy

	Value	Units
Total Energy	-1071.52088510	Eh
Nuclear Repulsion	1887.52546448	Eh
Electronic Energy	-2959.04634958	Eh
One Electron Energy	-5206.97807652	Eh
Two Electron Energy	2247.93172694	Eh
Potential Energy	-2138.45410473	Eh
Kinetic Energy	1066.93321963	Eh
Virial Ratio	2.00429986
Dispersion correction	-0.019393499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.43902	35.92284	0.48382
y	-0.45600	-0.75892	-1.21492
z	3.87833	-3.50980	0.36853
μ [Debye]			3.45342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5208851	Eh
Final Single Point Energy	-1071.5402786
Nuclear Repulsion	1887.52546448	Eh
Dispersion correction	-0.019393499	Eh

Report data

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